Quantum chemical calculation of the (S)-9-(2,3-dihydroxypropyl)adenine molecule.
Quantum chemical calculations of conformational maps of the molecule of a new virostatic agent (S)-9-(2,3-dihydroxypropyl)adenine were performed. The thermodynamically most advantageous conformation I corresponds, for the D-series, to the alpha-ribo configuration, while the following minima, which are close in energy (II,III), correspond to beta-ribo and beta-xylo configurations.
D000225:Adenine / Q000031:analogs & derivatives*; D000998:Antiviral Agents; D008968:Molecular Conformation; D011789:Quantum Theory; D012266:Ribose; D013816:Thermodynamics; D014994:Xylose
D000998:Antiviral Agents; C016391:9-(2,3-dihydroxypropyl)adenine; D012266:Ribose; D014994:Xylose; D000225:Adenine